Task 38632369
| Name | MCL1_RE_A29_A11_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1_RE-2-6-RND4135_0 |
| Workunit | 31581292 |
| Created | 26 Apr 2026, 11:05:56 UTC |
| Sent | 26 Apr 2026, 11:06:09 UTC |
| Report deadline | 1 May 2026, 11:06:09 UTC |
| Received | 26 Apr 2026, 15:48:46 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 627437 |
| Run time | 4 hours 41 min 46 sec |
| CPU time | 4 hours 36 min 3 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,908.21 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 472.96 MB |
| Peak swap size | 12.46 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:07:22 (24624): wrapper (7.9.26016): starting
13:07:22 (24624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A11_0.pdb
QB_A29_A11_0.xml
QB_A29_A11.inpcrd
QB_A29_A11_input.yaml
QB_A29_A11.pdb
QB_A29_A11.prmtop
QB_A29_A11_sys.xml
run.bat
run.sh
13:07:23 (24624): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:07:23 (24624): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\17\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\17\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
17:48:11 (24624): C:/Windows/system32/cmd.exe exited; CPU time 16563.515625
17:48:11 (24624): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 269454925 bytes.
Dumping objects ->
{3835290} normal block at 0x000001FAD8DECDF0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835279} normal block at 0x000001FAD70D55A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835268} normal block at 0x000001FAD70D5610, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835257} normal block at 0x000001FAD70D54C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835246} normal block at 0x000001FAD70D53E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835215} normal block at 0x000001FAD8E375A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835204} normal block at 0x000001FAD712D030, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835201} normal block at 0x000001FAD70CD1E0, 8 bytes long.
Data: < ×ú > 00 00 0A D7 FA 01 00 00
{3834572} normal block at 0x000001FAD712CB50, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000001FAD70CDDC0, 8 bytes long.
Data: <p× ×ú > 70 D7 0B D7 FA 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001FAD70C0F30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001FAD70C20E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001FAD70D61A0, 16 bytes long.
Data: <Èk ×ú > C8 6B 0D D7 FA 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001FAD70D61F0, 16 bytes long.
Data: < k ×ú > A0 6B 0D D7 FA 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001FAD70D0E00, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001FAD70D5A20, 16 bytes long.
Data: <xk ×ú > 78 6B 0D D7 FA 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001FAD70D5CA0, 16 bytes long.
Data: <Pk ×ú > 50 6B 0D D7 FA 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001FAD70D65B0, 16 bytes long.
Data: <(k ×ú > 28 6B 0D D7 FA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001FAD70D6290, 16 bytes long.
Data: < k ×ú > 00 6B 0D D7 FA 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001FAD70D50D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001FAD70D5980, 16 bytes long.
Data: <¸ ×ú > B8 07 0C D7 FA 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001FAD70D0D40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001FAD70D64C0, 16 bytes long.
Data: < ×ú > 90 07 0C D7 FA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FAD70D5D90, 16 bytes long.
Data: <h ×ú > 68 07 0C D7 FA 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FAD70D5F20, 16 bytes long.
Data: <@ ×ú > 40 07 0C D7 FA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FAD70D6470, 16 bytes long.
Data: < ×ú > 18 07 0C D7 FA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FAD70D5C00, 16 bytes long.
Data: <ð ×ú > F0 06 0C D7 FA 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FAD70D6830, 16 bytes long.
Data: <È ×ú > C8 06 0C D7 FA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001FAD70D16A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001FAD70D6420, 16 bytes long.
Data: <  ×ú > A0 06 0C D7 FA 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001FAD70C06A0, 320 bytes long.
Data: < d ×ú   ×ú > 20 64 0D D7 FA 01 00 00 A0 16 0D D7 FA 01 00 00
{274} normal block at 0x000001FAD70D5930, 16 bytes long.
Data: <àj ×ú > E0 6A 0D D7 FA 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FAD70D63D0, 16 bytes long.
Data: <¸j ×ú > B8 6A 0D D7 FA 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001FAD70D17C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001FAD70D58E0, 16 bytes long.
Data: < j ×ú > 90 6A 0D D7 FA 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001FAD70D1820, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001FAD70D59D0, 16 bytes long.
Data: <Øi ×ú > D8 69 0D D7 FA 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001FAD70D6600, 16 bytes long.
Data: <°i ×ú > B0 69 0D D7 FA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FAD70D6330, 16 bytes long.
Data: < i ×ú > 88 69 0D D7 FA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001FAD70D5A70, 16 bytes long.
Data: <`i ×ú > 60 69 0D D7 FA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FAD70D6560, 16 bytes long.
Data: <8i ×ú > 38 69 0D D7 FA 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001FAD70D6790, 16 bytes long.
Data: < i ×ú > 10 69 0D D7 FA 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FAD70D5B10, 16 bytes long.
Data: <0U ×ú > 30 55 0D D7 FA 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001FAD70D5530, 40 bytes long.
Data: < [ ×ú  uãØú > 10 5B 0D D7 FA 01 00 00 A0 75 E3 D8 FA 01 00 00
{260} normal block at 0x000001FAD70D5D40, 16 bytes long.
Data: <ðh ×ú > F0 68 0D D7 FA 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001FAD70D6740, 16 bytes long.
Data: <Èh ×ú > C8 68 0D D7 FA 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001FAD70D15E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001FAD70D67E0, 16 bytes long.
Data: < h ×ú > A0 68 0D D7 FA 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001FAD70D68A0, 992 bytes long.
Data: <àg ×ú à ×ú > E0 67 0D D7 FA 01 00 00 E0 15 0D D7 FA 01 00 00
{92} normal block at 0x000001FAD70D0CE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001FAD70CDD70, 16 bytes long.
Data: <pî ×ú > 70 EE 0B D7 FA 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001FAD70BEE70, 40 bytes long.
Data: <pÝ ×ú à ×ú > 70 DD 0C D7 FA 01 00 00 E0 0C 0D D7 FA 01 00 00
{69} normal block at 0x000001FAD70CD140, 16 bytes long.
Data: < ê0 ÷ > 80 EA 30 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001FAD70CDF50, 16 bytes long.
Data: <@é0 ÷ > 40 E9 30 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001FAD70CD230, 16 bytes long.
Data: <øW- ÷ > F8 57 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001FAD70CDE60, 16 bytes long.
Data: <ØW- ÷ > D8 57 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FAD70CDB40, 16 bytes long.
Data: <P - ÷ > 50 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001FAD70CD2D0, 16 bytes long.
Data: <0 - ÷ > 30 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001FAD70CD3C0, 16 bytes long.
Data: <à - ÷ > E0 02 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001FAD70CE090, 16 bytes long.
Data: < - ÷ > 10 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001FAD70CDEB0, 16 bytes long.
Data: <p - ÷ > 70 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001FAD70CD7D0, 16 bytes long.
Data: < À+ ÷ > 18 C0 2B 05 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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